PUBCHEM-ZINC05817662

MMsINC code: MMs03396934

• Type: Neutral
• Formula: C₁₆H₁₉N₃O₃
• SMILES: O(CC)c1ccc(cc1)C1(NC(Cc2[nH]cnc12)C(O)=O)C
• InChI: InChI=1/C16H19N3O3/c1-3-22-11-6-4-10(5-7-11)16(2)14-12(17-9-18-14)8-13(19-16)15(20)21/h4-7,9,13,19H,3,8H2,1-2H3,(H,17,18)(H,20,21)/t13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=94.8828 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.346 g/mol
• logS: -2.68785
• SlogP: 1.98227
• Reactive groups: 0

Topological Properties

• Globularity: 0.0968948
• Sterimol/B1: 2.92732
• Sterimol/B2: 4.67068
• Sterimol/B3: 4.75165
• Sterimol/B4: 6.18853
• Sterimol/L: 15.1976

Surface and Volume Properties

• Accessible surface: 536.937
• Positive charged surface: 377.983
• Negative charged surface: 158.954
• Volume: 285.375
• Hydrophobic surface: 354.614
• Hydrophilic surface: 182.323

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1